Allyl cyclohexylpropionate CAS 2705-87-5
Introduction：Basic information about Allyl cyclohexylpropionate CAS 2705-87-5, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
Allyl cyclohexylpropionate Basic informationIdentification Description Regulatory Status Usage Natural occurrence
| Product Name: | Allyl cyclohexylpropionate |
| Synonyms: | 3-allyl-cyclohexanopropionate;3-Allylcyclohexyl propionate;3-allylcyclohexylpropionate;Allyl 3-cyclohexylpropanoate;allyl cyclohexylpropanoate;Allyl hexahydrophenylpropionate;Allylcyclohxylpropionate;allylhexahydrophenylpropionate |
| CAS: | 2705-87-5 |
| MF: | C12H20O2 |
| MW: | 196.29 |
| EINECS: | 220-292-5 |
| Product Categories: | ester series;A-B;Alphabetical Listings;Flavors and Fragrances;Allyl Monomers;Monomers;Polymer Science;monomer |
| Mol File: | 2705-87-5.mol |
Allyl cyclohexylpropionate Chemical Properties
| Melting point | <-20° |
| Boiling point | 91 °C1 mm Hg(lit.) |
| density | 0.948 g/mL at 25 °C(lit.) |
| vapor pressure | 3.8Pa at 25℃ |
| refractive index | n |
| FEMA | 2026 | ALLYL CYCLOHEXANEPROPIONATE |
| Fp | 227 °F |
| storage temp. | Inert atmosphere,Room Temperature |
| solubility | almost transparency in Methanol |
| color | Colorless to Almost colorless |
| Odor | at 100.00 %. sweet pineapple tropical fruity candy waxy |
| Odor Type | fruity |
| biological source | synthetic |
| Water Solubility | 16.5mg/L at 20℃ |
| JECFA Number | 13 |
| Major Application | cleaning products cosmetics flavors and fragrances food and beverages personal care |
| Cosmetics Ingredients Functions | PERFUMING |
| InChI | 1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2 |
| InChIKey | TWXUTZNBHUWMKJ-UHFFFAOYSA-N |
| SMILES | C=CCOC(=O)CCC1CCCCC1 |
| LogP | 4.276 at 20℃ |
| CAS DataBase Reference | 2705-87-5(CAS DataBase Reference) |
| NIST Chemistry Reference | Cyclohexanepropanoic acid, 2-propenyl ester(2705-87-5) |
| EPA Substance Registry System | Allyl cyclohexanepropionate (2705-87-5) |
Safety Information
| Hazard Codes | Xn |
| Risk Statements | 20/21/22 |
| Safety Statements | 36/37/39-45 |
| RIDADR | 2810 |
| WGK Germany | 2 |
| RTECS | GV6735000 |
| TSCA | TSCA listed |
| HazardClass | 6.1(b) |
| PackingGroup | III |
| HS Code | 29162090 |
| Storage Class | 10 - Combustible liquids |
| Hazard Classifications | Acute Tox. 4 Dermal Acute Tox. 4 Inhalation Acute Tox. 4 Oral Aquatic Acute 1 Aquatic Chronic 1 Skin Sens. 1 |
| toxicity | The acute oral LD50 has been reported as 585 mg/kg in the rat (B?r & Griepentrog, 1967). |
| Identification | CAS.No.: 2705-87-5 FL.No.: 9.498FEMA.No.: 2026NAS.No.: 2026CoE.No.: 2223EINECS.No.: 220-292-5 JECFA.No.: 13 |
| Description | A colorless liquid with pineapple aroma. Used as a flavoring agent or adjuvant. |
| Regulatory Status | CoE: Used provisionally. Bev.: 10 ppm; Food: 10 ppm FDA: 21 CFR 172.515 FDA (other): n/a JECFA: ADI: Acceptable. No safety concern at current levels of intake when used as a flavoring agent (1996). |
| Usage | Reported uses (ppm): (FEMA, 1994)Food Category Usual Max. Alcoholic beverages 2.335.33Baked goods 52.2771.15Chewing gum 9.5617.21Frozen dairy 20.1128.75Gelatins, puddings 21.3629.81Gravies 12Hard candy 7.4110Nonalcoholic beverages 7.213.8Soft candy 44.9757.8 |
| Natural occurrence | Not reported found in nature. |
| Chemical Properties | Allyl cyclohexylpropionate has not been found in nature. It is a colorlessliquid with a sweet, fruity odor, reminiscent of pineapples.The ester is preparedby esterification of 3-cyclohexylpropionic acid (obtained by hydrogenation of cinnamicacid) with allyl alcohol. It is used in perfumery to obtain fruity top notes aswell as pineapple and chamomile nuances. |
| Chemical Properties | A colorless liquid with pineapple aroma. Almost insolublein water, miscible with alcohol, essential oils,perfume and flavor chemicals. Used as a flavoring agent or adjuvant |
| Occurrence | Apparently has not been reported to occur in nature. |
| Uses | Allyl 3-Cyclohexylpropanoate is used in preparation of a new type of environmentally friendly paint thinner. It useful as a topnote ingredient in certainperfume types, also as a modifier for alreadyexisting materials: Allyl caproate, Linalylacetate, Methyl phenyl carbinyl propionate,Sweet Orange oil, etc. More important in flavors: this chemical isoften the chief carrier of the fruity note inimitation Pineapple, and an interesting modifier in imitation Strawberry, Raspbe~, etc.A powerful fortifier in the popular “tutti--frutti” flavor types. Concentration in perfumes: usually less than1% of the composition. Concentration inflavors: 10 to 40 ppm in finished food products,somewhat higher in chewing gum and certaincandies. |
| Definition | ChEBI: Allyl cyclohexylpropionate is a fatty acid ester. |
| Preparation | By direct esterification of cyclohexylpropionic acid with allyl alcohol in the presence of benzene. |
| Taste threshold values | Taste characteristics at 30 ppm: fruity, pineapple, waxy, with green sweet apple nuances. |
| Flammability and Explosibility | Not classified |
| Safety Profile | Poison by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes. Combustible liquid. See ALLYL COMPOUNDS and ESTERS |
| Metabolism | Allyl compounds are metabolized to mercapturic acid which is excreted in the urine (Clapp, Kaye & Young, 1969). Cyclohexylpropionic acid is aromatized to benzoic acid and excreted as hippuric acid in the urine. Substituted cyclohexylcarboxylic acids are either excreted unchanged or completely oxidized (Williams, 1959). |
Allyl cyclohexylpropionate Preparation Products And Raw materials
| Raw materials | Allyl alcohol-->Cyclohexanepropionic acid |
